First-Principles Band Structure Calculation for Organic Molecular Crystals

1995 ◽  
Vol 272 (1) ◽  
pp. 161-165 ◽  
Author(s):  
Naoshi Suzuki ◽  
Tohru Kawamoto ◽  
Masafumi Shirai
Keyword(s):  
Band Structure ◽  
First Principles ◽  
Molecular Crystals ◽  
Structure Calculation ◽  
Band Structure Calculation ◽  
Organic Molecular Crystals

AB-INITIO BAND STRUCTURE CALCULATION FOR MAGNETIC MULTILAYERS

1993 ◽  
Vol 07 (01n03) ◽  
pp. 456-459 ◽  
Author(s):  
J. STICHT ◽  
F. HERMAN ◽  
J. KÜBLER
Keyword(s):  
Magnetic Properties ◽  
Band Structure ◽  
Total Energy ◽  
Ab Initio ◽  
Coupling Strength ◽  
First Principles ◽  
Exchange Coupling ◽  
Magnetic Multilayers ◽  
Structure Calculation ◽  
Band Structure Calculation

The magnetic properties of magnetic multilayers are studied using first principles total energy calculations. In this paper we present our results for bcc Fe multilayers with a (001) stacking direction. Using Nb as a spacer material we find an oscillating exchange coupling with a period of about 4.6 Å( ≈3 Nb monolayers). A detailed study of the magetic moments in the Nb spacer is given. Furthermore we discuss the dependence of the exchange coupling strength as a function of the thickness of the Fe slabs.

scholarly journals Influence of Secondary Phases in Kesterite-Cu2ZnSnS4Absorber Material Based on the First Principles Calculation

2015 ◽  
Vol 2015 ◽  
pp. 1-6 ◽  
Author(s):  
Wujisiguleng Bao ◽  
Masaya Ichimura
Keyword(s):  
Band Structure ◽  
Band Gap ◽  
First Principles ◽  
Structure Calculation ◽  
First Principles Calculation ◽  
Band Structure Calculation ◽  
Type I ◽  
Secondary Phases ◽  
Recombination Site ◽  
Absorber Material

The influence of secondary phases of ZnS and Cu2SnS3(CTS) in Cu2ZnSnS4(CZTS) absorber material has been studied by calculating the band offsets at the CTS/CZTS/ZnS multilayer heterojunction interfaces on the basis of the first principles band structure calculation. The ZnS/CZTS heterointerface is of type I and since ZnS has a larger band gap than that of CZTS, the ZnS phase in CZTS is predicted to be resistive barriers for carriers. The CTS/CZTS heterointerface is of type I; that is, the band gap of CTS is located within the band gap of CZTS. Therefore, the CTS phase will act as a recombination site in CZTS.

ON THE BAND STRUCTURE CALCULATION FOR MOLECULAR CRYSTALS OF THE SPACE GROUP P21/a

1977 ◽  
Vol 6 (4) ◽  
pp. 371-374
Author(s):  
Yosihiro Aikawa ◽  
Haruhisa Shimoda ◽  
Mitsunori Sukigara ◽  
Kenichi Honda
Keyword(s):  
Band Structure ◽  
Molecular Crystals ◽  
Structure Calculation ◽  
Band Structure Calculation ◽  
Space Group

First-principles band-structure calculation of yttrium oxysulfide

1998 ◽  
Vol 57 (15) ◽  
pp. 8939-8944 ◽  
Author(s):  
Masayoshi Mikami ◽  
Atsushi Oshiyama
Keyword(s):  
Band Structure ◽  
First Principles ◽  
Structure Calculation ◽  
Band Structure Calculation

Band structure calculation of GeSn and SiSn

1995 ◽  
Vol 36 (5) ◽  
pp. 843-848 ◽  
Author(s):  
Na. Amrane ◽  
S. Ait Abderrahmane ◽  
H. Aourag
Keyword(s):  
Band Structure ◽  
Structure Calculation ◽  
Band Structure Calculation
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